3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

C30H36ClN3O4S — CID 98216237

About 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (PubChem CID 98216237) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• PubChem CID: 98216237
• Molecular Formula: C30H36ClN3O4S
• Molecular Weight: 570.16 g/mol
• Exact Mass: 569.21
• IUPAC Name: 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• SMILES: COCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C30H36ClN3O4S/c1-21(2)22-8-10-25(11-9-22)38-20-27-26-13-17-39-28(26)12-15-34(27)29(35)19-33(14-5-16-37-3)30(36)32-24-7-4-6-23(31)18-24/h4,6-11,13,17-18,21,27H,5,12,14-16,19-20H2,1-3H3,(H,32,36)/t27-/m0/s1
• InChIKey: FLKNBTPGJGLMMG-MHZLTWQESA-N
• XLogP: 6.60
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.16
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

The IUPAC name of 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (CID 98216237) is 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

What is the SMILES notation for 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

The canonical SMILES for 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is COCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

The InChIKey is FLKNBTPGJGLMMG-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-21(2)22-8-10-25(11-9-22)38-20-27-26-13-17-39-28(26)12-15-34(27)29(35)19-33(14-5-16-37-3)30(36)32-24-7-4-6-23(31)18-24/h4,6-11,13,17-18,21,27H,5,12,14-16,19-20H2,1-3H3,(H,32,36)/t27-/m0/s1.

What are the key properties of 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea has a molecular weight of 570.16 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-(3-methoxypropyl)-1-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is sourced from PubChem (CID 98216237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).